tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C26H33ClN2O2S — CID 137412296

IUPACtert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCc1cc(Cl)c2n1CC=C(c1cc3c(s1)CCN(C(=O)OC(C)(C)C)C3C(C)(C)C)C=C2
InChIInChI=1S/C26H33ClN2O2S/c1-16-14-19(27)20-9-8-17(10-12-28(16)20)22-15-18-21(32-22)11-13-29(23(18)25(2,3)4)24(30)31-26(5,6)7/h8-10,14-15,23H,11-13H2,1-7H3
InChIKeyHBWFDGUAUVOWKI-UHFFFAOYSA-N
MW473.08 g/mol
LogP7.50
Rot. Bonds1

About tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 137412296) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID137412296
Molecular FormulaC26H33ClN2O2S
Molecular Weight473.08 g/mol
Exact Mass472.20
IUPAC Nametert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCc1cc(Cl)c2n1CC=C(c1cc3c(s1)CCN(C(=O)OC(C)(C)C)C3C(C)(C)C)C=C2
InChIInChI=1S/C26H33ClN2O2S/c1-16-14-19(27)20-9-8-17(10-12-28(16)20)22-15-18-21(32-22)11-13-29(23(18)25(2,3)4)24(30)31-26(5,6)7/h8-10,14-15,23H,11-13H2,1-7H3
InChIKeyHBWFDGUAUVOWKI-UHFFFAOYSA-N
XLogP7.50
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412370
tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412247
tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146570902
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid
CID 87530646
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118639178
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid
CID 67291340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 137412296) is tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is Cc1cc(Cl)c2n1CC=C(c1cc3c(s1)CCN(C(=O)OC(C)(C)C)C3C(C)(C)C)C=C2.
What is the InChIKey of tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is HBWFDGUAUVOWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2S/c1-16-14-19(27)20-9-8-17(10-12-28(16)20)22-15-18-21(32-22)11-13-29(23(18)25(2,3)4)24(30)31-26(5,6)7/h8-10,14-15,23H,11-13H2,1-7H3.
What are the key properties of tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 473.08 g/mol, XLogP of 7.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 137412296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).